5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid

C16H10Cl3NO2 — CID 22310954

IUPAC5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl3NO2/c17-11-2-4-14-10(6-11)7-15(16(21)22)20(14)8-9-1-3-12(18)13(19)5-9/h1-7H,8H2,(H,21,22)
InChIKeyASHZLURJHGQWMH-UHFFFAOYSA-N
MW354.62 g/mol
LogP5.35
Rot. Bonds3

About 5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid

5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 22310954) has the molecular formula C16H10Cl3NO2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
PubChem CID22310954
Molecular FormulaC16H10Cl3NO2
Molecular Weight354.62 g/mol
Exact Mass352.98
IUPAC Name5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl3NO2/c17-11-2-4-14-10(6-11)7-15(16(21)22)20(14)8-9-1-3-12(18)13(19)5-9/h1-7H,8H2,(H,21,22)
InChIKeyASHZLURJHGQWMH-UHFFFAOYSA-N
XLogP5.35
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Chloro-1H-indole-2-carboxylic acid
CID 82693
5-Chloro-1-(4-chlorobenzyl)-3-(phenylthio)indole-2-carboxylic acid
CID 9954280
1H-Indole-2-carboxylic acid, 1-methyl-
CID 27695
1-Phenyl-1H-Indole-2-Carboxylic Acid
CID 646116
5-Chloro-3-methyl-1H-indole-2-carboxylic acid
CID 3159706
1-(4-Chlorobenzyl)-1H-indole-2-carboxylic acid
CID 22310899
1-Benzyl-5-Chloro-3-(2-Fluorophenyl)-1h-Indole-2-Carboxylic Acid
CID 53346503
1-(2-Oxo-2-p-tolyl-ethyl)-1H-indole-2-carboxylic acid
CID 6489279
(2R)-{[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]amino}(phenyl)ethanoic acid
CID 7633451
1-(3,4-Dichloro-benzyl)-5-nitro-1H-indole-2-carboxylic acid
CID 9885442
N-(3,4-Dichlorobenzyl)-5-hydroxyindole-2-carboxylic acid
CID 9949615
1-(3,4-Dichloro-benzyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 10427222

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid (CID 22310954) is 5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is ASHZLURJHGQWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3NO2/c17-11-2-4-14-10(6-11)7-15(16(21)22)20(14)8-9-1-3-12(18)13(19)5-9/h1-7H,8H2,(H,21,22).
What are the key properties of 5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 354.62 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 22310954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).